4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

C14H10Cl2N4OS — CID 10498243

IUPAC4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C14H10Cl2N4OS/c1-8-18-19-14(22)20(8)17-7-10-3-5-13(21-10)11-4-2-9(15)6-12(11)16/h2-7H,1H3,(H,19,22)/b17-7+
InChIKeyWCXPPDVYRIMHTD-REZTVBANSA-N
MW353.23 g/mol
LogP4.70
Rot. Bonds3

About 4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 10498243) has the molecular formula C14H10Cl2N4OS and a molecular weight of 353.23 g/mol. Its IUPAC name is 4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID10498243
Molecular FormulaC14H10Cl2N4OS
Molecular Weight353.23 g/mol
Exact Mass352.00
IUPAC Name4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C14H10Cl2N4OS/c1-8-18-19-14(22)20(8)17-7-10-3-5-13(21-10)11-4-2-9(15)6-12(11)16/h2-7H,1H3,(H,19,22)/b17-7+
InChIKeyWCXPPDVYRIMHTD-REZTVBANSA-N
XLogP4.70
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 5412794
4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 5473247
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydroxylamine
CID 73164714
3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1384332
4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione
CID 2728541
N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide
CID 9174645
4-[(Z)-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 51851693
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358808
4-[(Z)-[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 51851640
4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
CID 55353106
3-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-methylquinazolin-4-one
CID 9239381
3-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 2145375

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 10498243) is 4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WCXPPDVYRIMHTD-REZTVBANSA-N. The full InChI is InChI=1S/C14H10Cl2N4OS/c1-8-18-19-14(22)20(8)17-7-10-3-5-13(21-10)11-4-2-9(15)6-12(11)16/h2-7H,1H3,(H,19,22)/b17-7+.
What are the key properties of 4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 353.23 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10498243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).